CID 16205311

2-isopropyl-5-methylhex-4-enyl acetate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)C(CC=C(C)C)COC(=O)C
InChI
InChI=1S/C12H22O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,10,12H,7-8H2,1-5H3
InChIKey
JMTJOEMOBHPDMW-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylhex-4-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

198.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 150.2
[M+Na]+ 221.151208 154.9
[M-H]- 197.154714 150.0
[M+NH4]+ 216.195813 169.7
[M+K]+ 237.125148 154.8
[M+H-H2O]+ 181.159250 145.2
[M+HCOO]- 243.160191 169.1
[M+CH3COO]- 257.175841 189.5
[M+Na-2H]- 219.136656 149.2
[M]+ 198.16144142 152.6
[M]- 198.16253858 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe